3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide

C24H31N7O — CID 163218156

IUPAC3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCCC4)n(C)n3)n2)c1
InChIInChI=1S/C24H31N7O/c1-16-11-17(2)13-19(12-16)27-24-25-8-7-20(28-24)21-14-22(30(4)29-21)23(32)26-18(3)15-31-9-5-6-10-31/h7-8,11-14,18H,5-6,9-10,15H2,1-4H3,(H,26,32)(H,25,27,28)/t18-/m0/s1
InChIKeyFOOBTRPSYPGQSN-SFHVURJKSA-N
MW433.56 g/mol
LogP3.45
Rot. Bonds7

About 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide

3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide (PubChem CID 163218156) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide
PubChem CID163218156
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC Name3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide
SMILESCc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCCC4)n(C)n3)n2)c1
InChIInChI=1S/C24H31N7O/c1-16-11-17(2)13-19(12-16)27-24-25-8-7-20(28-24)21-14-22(30(4)29-21)23(32)26-18(3)15-31-9-5-6-10-31/h7-8,11-14,18H,5-6,9-10,15H2,1-4H3,(H,26,32)(H,25,27,28)/t18-/m0/s1
InChIKeyFOOBTRPSYPGQSN-SFHVURJKSA-N
XLogP3.45
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide?
The IUPAC name of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide (CID 163218156) is 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide?
The canonical SMILES for 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide is Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CCCC4)n(C)n3)n2)c1.
What is the InChIKey of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide?
The InChIKey is FOOBTRPSYPGQSN-SFHVURJKSA-N. The full InChI is InChI=1S/C24H31N7O/c1-16-11-17(2)13-19(12-16)27-24-25-8-7-20(28-24)21-14-22(30(4)29-21)23(32)26-18(3)15-31-9-5-6-10-31/h7-8,11-14,18H,5-6,9-10,15H2,1-4H3,(H,26,32)(H,25,27,28)/t18-/m0/s1.
What are the key properties of 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide?
3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-1-methyl-N-[(2S)-1-pyrrolidin-1-ylpropan-2-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 163218156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).